N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide

C12H27N5O — CID 90828935

IUPACN-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide
SMILESCC(=O)NC(C)N1CCNCCNCCNCC1
InChIInChI=1S/C12H27N5O/c1-11(16-12(2)18)17-9-7-14-5-3-13-4-6-15-8-10-17/h11,13-15H,3-10H2,1-2H3,(H,16,18)
InChIKeyQXYDGYSGXYAZFC-UHFFFAOYSA-N
MW257.38 g/mol
LogP-1.45
Rot. Bonds2

About N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide

N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide (PubChem CID 90828935) has the molecular formula C12H27N5O and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide
PubChem CID90828935
Molecular FormulaC12H27N5O
Molecular Weight257.38 g/mol
Exact Mass257.22
IUPAC NameN-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide
SMILESCC(=O)NC(C)N1CCNCCNCCNCC1
InChIInChI=1S/C12H27N5O/c1-11(16-12(2)18)17-9-7-14-5-3-13-4-6-15-8-10-17/h11,13-15H,3-10H2,1-2H3,(H,16,18)
InChIKeyQXYDGYSGXYAZFC-UHFFFAOYSA-N
XLogP-1.45
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide?
The IUPAC name of N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide (CID 90828935) is N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide?
The canonical SMILES for N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide is CC(=O)NC(C)N1CCNCCNCCNCC1.
What is the InChIKey of N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide?
The InChIKey is QXYDGYSGXYAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5O/c1-11(16-12(2)18)17-9-7-14-5-3-13-4-6-15-8-10-17/h11,13-15H,3-10H2,1-2H3,(H,16,18).
What are the key properties of N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide?
N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide has a molecular weight of 257.38 g/mol, XLogP of -1.45, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]acetamide is sourced from PubChem (CID 90828935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).